Evaluation of Some Benzimidazole Derivatives as Hepatitis B&C Protease Inhibitors: Computational Study.
doi.org/10.26538/tjnpr/v6i3.19
Keywords:
Spartan 14, DFT, Molecular Docking, Binding affinity, Amino-acid residue, Hepatitis B virus (HBV), Hepatitis C virus (HCV)Abstract
Hepatitis is the inflammation of the liver caused by viral infection. It is classified as hepatitis A,
B,C,D and E. The symptoms of hepatitis include, fatigue, flu, dark urine, abdominal pain, loss of
appetite and most importantly yellow skin and eye. Hepatitis is the major public health problems
and the cause of millions of deaths every year all over the world. The potency of some
benzimidazole analogs as anti-Hepatitis B and C proteases was investigated. Herein six
benzimidazole derivatives were docked with hepatitis B and C proteases with the view to
determining the best inhibitor for the disease. The benzimidazole derivatives employed are
Albendazole (1), Mebendazole (2), Thiabendazole (3), Flubendazole (4), Fenbendazole (5) and
Triclabendazole (6). The computational study was done via density functional theory and
molecular docking approaches. The density functional theory (DFT) reactivity descriptors were
calculated for the six benzimidazole derivatives at B3LYP/6-311++G(d,p) level of theory so as
to analyse the reactivity in vacuum and solvent phase. Proteins responsible for the diseases were
downloaded from the protein data bank, cleaned using PyMOL-v1.7.4.4-Win 32 and docked
with the ligands with Autodock tool 1.5.6. Flubndazole, Fenbendazole and Triclabendazole are
the best inhibitor benzimidazole derivatives for Hepatitis B protease and they have equal
potency for curing Hepatitis B, while Flubendazole showed the highest inhibition for Hepatitis C
protease.
Keywords: , , , Amino-acid residue, and
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